N-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide

C21H34ClN5O — CID 111383632

IUPACN-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC(c1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C21H34ClN5O/c1-5-23-20(25-15-19(28)26-21(2,3)4)24-14-18(27-11-6-7-12-27)16-9-8-10-17(22)13-16/h8-10,13,18H,5-7,11-12,14-15H2,1-4H3,(H,26,28)(H2,23,24,25)
InChIKeyUWHHWPFDZHHBQA-UHFFFAOYSA-N
MW407.99 g/mol
LogP2.95
Rot. Bonds7

About N-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide

N-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide (PubChem CID 111383632) has the molecular formula C21H34ClN5O and a molecular weight of 407.99 g/mol. Its IUPAC name is N-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide
PubChem CID111383632
Molecular FormulaC21H34ClN5O
Molecular Weight407.99 g/mol
Exact Mass407.25
IUPAC NameN-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)NCC(c1cccc(Cl)c1)N1CCCC1
InChIInChI=1S/C21H34ClN5O/c1-5-23-20(25-15-19(28)26-21(2,3)4)24-14-18(27-11-6-7-12-27)16-9-8-10-17(22)13-16/h8-10,13,18H,5-7,11-12,14-15H2,1-4H3,(H,26,28)(H2,23,24,25)
InChIKeyUWHHWPFDZHHBQA-UHFFFAOYSA-N
XLogP2.95
TPSA68.76 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.99
LogP ≤ 52.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111385487
N-tert-butyl-2-[[ethylamino-[(2-morpholin-4-yl-2-phenylethyl)amino]methylidene]amino]acetamide
CID 111383227
N-tert-butyl-2-[[ethylamino-[[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]amino]methylidene]amino]acetamide
CID 111384195
N-tert-butyl-2-[[N-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111383021
1-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-3-ethyl-2-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine
CID 111013647
2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]-1-ethyl-3-prop-2-ynylguanidine
CID 111848869
1-tert-butyl-2-[2-(3-chlorophenyl)-2-morpholin-4-ylethyl]-3-ethylguanidine
CID 110966652
N-tert-butyl-2-[[ethylamino-[[2-(4-methylpiperidin-1-yl)-2-thiophen-2-ylethyl]amino]methylidene]amino]acetamide;hydroiodide
CID 111323291
N-cyclohexyl-2-[[ethylamino-[(2-phenyl-2-pyrrolidin-1-ylethyl)amino]methylidene]amino]acetamide
CID 111326708
1-tert-butyl-2-[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
CID 111054522
2-acetamido-N-[2-[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-2-oxoethyl]acetamide
CID 60563659
N-tert-butyl-2-[[[[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
CID 111755378

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide (CID 111383632) is N-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide is CCN/C(=N\CC(=O)NC(C)(C)C)NCC(c1cccc(Cl)c1)N1CCCC1.
What is the InChIKey of N-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide?
The InChIKey is UWHHWPFDZHHBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34ClN5O/c1-5-23-20(25-15-19(28)26-21(2,3)4)24-14-18(27-11-6-7-12-27)16-9-8-10-17(22)13-16/h8-10,13,18H,5-7,11-12,14-15H2,1-4H3,(H,26,28)(H2,23,24,25).
What are the key properties of N-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide?
N-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide has a molecular weight of 407.99 g/mol, XLogP of 2.95, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[[[2-(3-chlorophenyl)-2-pyrrolidin-1-ylethyl]amino]-(ethylamino)methylidene]amino]acetamide is sourced from PubChem (CID 111383632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).