2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

C21H35N5O2 — CID 110035251

IUPAC2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\Cc1ccccc1CN1CCC(O)C1)NCC(=O)N(C)C
InChIInChI=1S/C21H35N5O2/c1-4-5-11-22-21(24-14-20(28)25(2)3)23-13-17-8-6-7-9-18(17)15-26-12-10-19(27)16-26/h6-9,19,27H,4-5,10-16H2,1-3H3,(H2,22,23,24)
InChIKeyPKQLIHGNUIDNMT-UHFFFAOYSA-N
MW389.54 g/mol
LogP1.18
Rot. Bonds9

About 2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide

2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (PubChem CID 110035251) has the molecular formula C21H35N5O2 and a molecular weight of 389.54 g/mol. Its IUPAC name is 2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
PubChem CID110035251
Molecular FormulaC21H35N5O2
Molecular Weight389.54 g/mol
Exact Mass389.28
IUPAC Name2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
SMILESCCCCN/C(=N\Cc1ccccc1CN1CCC(O)C1)NCC(=O)N(C)C
InChIInChI=1S/C21H35N5O2/c1-4-5-11-22-21(24-14-20(28)25(2)3)23-13-17-8-6-7-9-18(17)15-26-12-10-19(27)16-26/h6-9,19,27H,4-5,10-16H2,1-3H3,(H2,22,23,24)
InChIKeyPKQLIHGNUIDNMT-UHFFFAOYSA-N
XLogP1.18
TPSA80.20 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.54
LogP ≤ 51.18
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

2-[[N-cyclohexyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036232
2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110037137
2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033771
2-[[N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-N-(2-methylcyclohexyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110034753
2-[[N-ethyl-N'-[[2-[(4-methylpiperidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364896
1,3-diethyl-2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 110028751
2-[[N-butyl-N'-[(2-ethoxyphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111365089
2-[[N-butyl-N'-[[2-(cyclopropylmethoxy)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111577852
2-[[N-butyl-N'-[(1-methyl-3-phenylpyrazol-4-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110034738
2-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]-1,1,3,3-tetramethylguanidine;hydroiodide
CID 86786538
2-[[N-(2-methoxyethyl)-N'-[[2-(morpholin-4-ylmethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111544989
2-[[N'-[(2-ethoxyphenyl)methyl]-N-(3-morpholin-4-ylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364398

Frequently Asked Questions

What is the IUPAC name of 2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide (CID 110035251) is 2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is CCCCN/C(=N\Cc1ccccc1CN1CCC(O)C1)NCC(=O)N(C)C.
What is the InChIKey of 2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
The InChIKey is PKQLIHGNUIDNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N5O2/c1-4-5-11-22-21(24-14-20(28)25(2)3)23-13-17-8-6-7-9-18(17)15-26-12-10-19(27)16-26/h6-9,19,27H,4-5,10-16H2,1-3H3,(H2,22,23,24).
What are the key properties of 2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide?
2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide has a molecular weight of 389.54 g/mol, XLogP of 1.18, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-butyl-N'-[[2-[(3-hydroxypyrrolidin-1-yl)methyl]phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110035251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).