1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea

C21H34N6O2 — CID 111147593

IUPAC1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCCCN1CCCC1=O
InChIInChI=1S/C21H34N6O2/c1-4-22-20(23-12-6-14-27-13-5-7-19(27)28)24-15-17-8-10-18(11-9-17)26-21(29)25-16(2)3/h8-11,16H,4-7,12-15H2,1-3H3,(H2,22,23,24)(H2,25,26,29)
InChIKeySKRCNHXMPXARBM-UHFFFAOYSA-N
MW402.54 g/mol
LogP2.28
Rot. Bonds9

About 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea

1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea (PubChem CID 111147593) has the molecular formula C21H34N6O2 and a molecular weight of 402.54 g/mol. Its IUPAC name is 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
PubChem CID111147593
Molecular FormulaC21H34N6O2
Molecular Weight402.54 g/mol
Exact Mass402.27
IUPAC Name1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
SMILESCCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCCCN1CCCC1=O
InChIInChI=1S/C21H34N6O2/c1-4-22-20(23-12-6-14-27-13-5-7-19(27)28)24-15-17-8-10-18(11-9-17)26-21(29)25-16(2)3/h8-11,16H,4-7,12-15H2,1-3H3,(H2,22,23,24)(H2,25,26,29)
InChIKeySKRCNHXMPXARBM-UHFFFAOYSA-N
XLogP2.28
TPSA97.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.54
LogP ≤ 52.28
H-Bond Donors ≤ 54
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'}

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Related Compounds

1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111147592
N-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]butanamide;hydroiodide
CID 111146878
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111132096
1-[4-[[[butylamino(ethylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 111151539
1-[4-[[[ethylamino-(4-methylpentylamino)methylidene]amino]methyl]phenyl]-3-propan-2-ylurea
CID 111942693
2-[[4-(diethylaminomethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146805
2-[[4-(dimethylamino)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
CID 111147933
2-[[4-(azepan-1-ylmethyl)phenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147181
1-[4-[[bis(ethylamino)methylideneamino]methyl]phenyl]-3-propan-2-ylurea;hydroiodide
CID 110915481
N-butyl-4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]benzamide;hydroiodide
CID 111146950
1-ethyl-2-[(4-nitrophenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111146883
1-ethyl-2-[[4-(methoxymethyl)phenyl]methyl]-3-[3-(2-oxoazepan-1-yl)propyl]guanidine;hydroiodide
CID 111348141

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The IUPAC name of 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea (CID 111147593) is 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea is CCN/C(=N\Cc1ccc(NC(=O)NC(C)C)cc1)NCCCN1CCCC1=O.
What is the InChIKey of 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
The InChIKey is SKRCNHXMPXARBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N6O2/c1-4-22-20(23-12-6-14-27-13-5-7-19(27)28)24-15-17-8-10-18(11-9-17)26-21(29)25-16(2)3/h8-11,16H,4-7,12-15H2,1-3H3,(H2,22,23,24)(H2,25,26,29).
What are the key properties of 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea?
1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea has a molecular weight of 402.54 g/mol, XLogP of 2.28, 9 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[ethylamino-[3-(2-oxopyrrolidin-1-yl)propylamino]methylidene]amino]methyl]phenyl]-3-propan-2-ylurea is sourced from PubChem (CID 111147593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).