N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide

C20H32ClN5O2 — CID 111917561

IUPACN-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)C)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C20H32ClN5O2/c1-5-22-20(24-10-9-23-19(27)14(2)3)25-16-8-11-26(13-16)17-12-15(21)6-7-18(17)28-4/h6-7,12,14,16H,5,8-11,13H2,1-4H3,(H,23,27)(H2,22,24,25)
InChIKeyRLCHLEZCBLFVCX-UHFFFAOYSA-N
MW409.96 g/mol
LogP2.25
Rot. Bonds8

About N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide

N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide (PubChem CID 111917561) has the molecular formula C20H32ClN5O2 and a molecular weight of 409.96 g/mol. Its IUPAC name is N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
PubChem CID111917561
Molecular FormulaC20H32ClN5O2
Molecular Weight409.96 g/mol
Exact Mass409.22
IUPAC NameN-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide
SMILESCCN/C(=N\CCNC(=O)C(C)C)NC1CCN(c2cc(Cl)ccc2OC)C1
InChIInChI=1S/C20H32ClN5O2/c1-5-22-20(24-10-9-23-19(27)14(2)3)25-16-8-11-26(13-16)17-12-15(21)6-7-18(17)28-4/h6-7,12,14,16H,5,8-11,13H2,1-4H3,(H,23,27)(H2,22,24,25)
InChIKeyRLCHLEZCBLFVCX-UHFFFAOYSA-N
XLogP2.25
TPSA77.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.96
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2,3-diethylguanidine
CID 110927886
N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]furan-2-carboxamide
CID 111917467
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-(3-methylsulfonylpropyl)guanidine;hydroiodide
CID 111917468
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-methylguanidine;hydroiodide
CID 111916928
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[(2-methoxy-3-pyridinyl)methyl]guanidine
CID 111917273
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-methylpiperazin-1-yl)propyl]guanidine;hydroiodide
CID 111917092
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine
CID 111917369
1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-[(1,1-dioxothiolan-3-yl)methyl]-3-ethylguanidine
CID 111917397
N-[2-[[[[1-(2-chlorophenyl)piperidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111994444
N-[2-[[ethylamino-[(1-phenylpyrrolidin-3-yl)amino]methylidene]amino]ethyl]-2-methylpropanamide;hydroiodide
CID 111910648
propan-2-yl 3-[[N-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-N'-methylcarbamimidoyl]amino]propanoate
CID 111916921
2-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-3-ylmethyl)-1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-3-ethylguanidine
CID 111917555

Frequently Asked Questions

What is the IUPAC name of N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide?
The IUPAC name of N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide (CID 111917561) is N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide.
What is the SMILES notation for N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide?
The canonical SMILES for N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide is CCN/C(=N\CCNC(=O)C(C)C)NC1CCN(c2cc(Cl)ccc2OC)C1.
What is the InChIKey of N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide?
The InChIKey is RLCHLEZCBLFVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5O2/c1-5-22-20(24-10-9-23-19(27)14(2)3)25-16-8-11-26(13-16)17-12-15(21)6-7-18(17)28-4/h6-7,12,14,16H,5,8-11,13H2,1-4H3,(H,23,27)(H2,22,24,25).
What are the key properties of N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide?
N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide has a molecular weight of 409.96 g/mol, XLogP of 2.25, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[[[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]amino]-(ethylamino)methylidene]amino]ethyl]-2-methylpropanamide is sourced from PubChem (CID 111917561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).