N-[2-[[[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide

C19H38IN5O — CID 111995744

IUPACN-[2-[[[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)C)NC1CCN(CC2CCCC2)C1.I
InChIInChI=1S/C19H37N5O.HI/c1-4-20-19(22-11-10-21-18(25)15(2)3)23-17-9-12-24(14-17)13-16-7-5-6-8-16;/h15-17H,4-14H2,1-3H3,(H,21,25)(H2,20,22,23);1H
InChIKeyKRZLEKJMHGLBMC-UHFFFAOYSA-N
MW479.45 g/mol
LogP2.20
Rot. Bonds8

About N-[2-[[[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide

N-[2-[[[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide (PubChem CID 111995744) has the molecular formula C19H38IN5O and a molecular weight of 479.45 g/mol. Its IUPAC name is N-[2-[[[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
PubChem CID111995744
Molecular FormulaC19H38IN5O
Molecular Weight479.45 g/mol
Exact Mass479.21
IUPAC NameN-[2-[[[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
SMILESCCN/C(=N\CCNC(=O)C(C)C)NC1CCN(CC2CCCC2)C1.I
InChIInChI=1S/C19H37N5O.HI/c1-4-20-19(22-11-10-21-18(25)15(2)3)23-17-9-12-24(14-17)13-16-7-5-6-8-16;/h15-17H,4-14H2,1-3H3,(H,21,25)(H2,20,22,23);1H
InChIKeyKRZLEKJMHGLBMC-UHFFFAOYSA-N
XLogP2.20
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.45
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[[[1-(2,2-difluoroethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111992910
N-[2-[[[[1-(2-amino-2-oxoethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111989722
N-[2-[[[[1-(cyclohexylmethyl)piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2,2-dimethylpropanamide
CID 111993973
N-[2-[[ethylamino-[[1-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111923190
N-[2-[[ethylamino-[[1-(3-methoxypropyl)piperidin-4-yl]amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111993642
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(3-methyl-4-pyridinyl)ethyl]guanidine;hydroiodide
CID 109406099
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111910648
N-[2-[[[[1-[(4-chlorophenyl)methyl]piperidin-4-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
CID 111989677
N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111994444
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111995442
N-[2-[[[(1,1-dioxothiolan-3-yl)amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111143037
N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide
CID 111914806

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The IUPAC name of N-[2-[[[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide (CID 111995744) is N-[2-[[[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide.
What is the SMILES notation for N-[2-[[[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The canonical SMILES for N-[2-[[[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide is CCN/C(=N\CCNC(=O)C(C)C)NC1CCN(CC2CCCC2)C1.I.
What is the InChIKey of N-[2-[[[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
The InChIKey is KRZLEKJMHGLBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H37N5O.HI/c1-4-20-19(22-11-10-21-18(25)15(2)3)23-17-9-12-24(14-17)13-16-7-5-6-8-16;/h15-17H,4-14H2,1-3H3,(H,21,25)(H2,20,22,23);1H.
What are the key properties of N-[2-[[[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide?
N-[2-[[[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide has a molecular weight of 479.45 g/mol, XLogP of 2.20, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[[1-(cyclopentylmethyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide is sourced from PubChem (CID 111995744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).